7-fluoro-N,3-dimethyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-1H-indole-2-carboxamide

• ChemBase编号: 596208
• 分子式: C22H21FN4O
• 平均质量: 376.4267432
• 单一同位素质量: 376.16993953
• SMILES: c1([nH]c2c(c1C)cccc2F)C(=O)N(C(c1n[nH]c(c1)c1ccccc1)C)C
• Canonical SMILES: CN(C(=O)c1[nH]c2c(c1C)cccc2F)C(c1n[nH]c(c1)c1ccccc1)C
• InChI: InChI=1S/C22H21FN4O/c1-13-16-10-7-11-17(23)21(16)24-20(13)22(28)27(3)14(2)18-12-19(26-25-18)15-8-5-4-6-9-15/h4-12,14,24H,1-3H3,(H,25,26)
• InChIKey: HWZHIZJKFOEZRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N,3-dimethyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-1H-indole-2-carboxamide
• IUPAC传统名: 7-fluoro-N,3-dimethyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-1H-indole-2-carboxamide
• 别名: 7-fluoro-N,3-dimethyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.312795
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.1922007
• LogD (pH = 7.4): 4.1921935
• Log P: 4.1922445
• 摩尔折射率: 108.4368 cm^3
• 极化性: 42.6698 Å^3
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.63
• LOG S: -4.19
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 4